(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol

C6H12O3 — CID 10909603

IUPAC(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol
SMILESC=C(C)[C@H](OO)[C@H](C)O
InChIInChI=1S/C6H12O3/c1-4(2)6(9-8)5(3)7/h5-8H,1H2,2-3H3/t5-,6-/m0/s1
InChIKeyXFXUOLOFWHNLKJ-WDSKDSINSA-N
MW132.16 g/mol
LogP0.80
Rot. Bonds3

About (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol

(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol (PubChem CID 10909603) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol
PubChem CID10909603
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol
SMILESC=C(C)[C@H](OO)[C@H](C)O
InChIInChI=1S/C6H12O3/c1-4(2)6(9-8)5(3)7/h5-8H,1H2,2-3H3/t5-,6-/m0/s1
InChIKeyXFXUOLOFWHNLKJ-WDSKDSINSA-N
XLogP0.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol?
The IUPAC name of (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol (CID 10909603) is (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol?
The canonical SMILES for (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol is C=C(C)[C@H](OO)[C@H](C)O.
What is the InChIKey of (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol?
The InChIKey is XFXUOLOFWHNLKJ-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O3/c1-4(2)6(9-8)5(3)7/h5-8H,1H2,2-3H3/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol?
(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol has a molecular weight of 132.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol is sourced from PubChem (CID 10909603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).